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	hartrees
Energy at 0K	-343.308928
Energy at 298.15K	-343.313635
Nuclear repulsion energy	264.002810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3145	2.72
2	A₁	3086	2967	0.05
3	A₁	1724	1658	22.45
4	A₁	1613	1550	5.11
5	A₁	1453	1396	31.30
6	A₁	1252	1203	109.73
7	A₁	1088	1046	24.29
8	A₁	852	819	1.07
9	A₁	575	553	6.01
10	A₁	376	362	18.78
11	A₂	1156	1111	0.00
12	A₂	1021	982	0.00
13	A₂	651	626	0.00
14	A₂	261	251	0.00
15	B₁	3142	3020	1.05
16	B₁	993	954	34.20
17	B₁	837	804	34.44
18	B₁	455	437	2.95
19	B₁	103	99	20.97
20	B₂	3244	3118	0.00
21	B₂	1689	1623	428.87
22	B₂	1349	1297	13.07
23	B₂	1277	1228	1.50
24	B₂	1160	1115	4.05
25	B₂	835	803	1.20
26	B₂	702	675	2.11
27	B₂	516	496	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.092
C2	0.000	1.206	0.146
C3	0.000	-1.206	0.146
C4	0.000	0.680	-1.257
C5	0.000	-0.680	-1.257
O6	0.000	2.409	0.470
O7	0.000	-2.409	0.470
H8	0.882	0.000	1.743
H9	-0.882	0.000	1.743
H10	0.000	1.341	-2.116
H11	0.000	-1.341	-2.116

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5324	1.5324	2.4447	2.4447	2.4875	2.4875	1.0965	1.0965	3.4771	3.4771
C2	1.5324		2.4123	1.4984	2.3506	1.2451	3.6291	2.1867	2.1867	2.2668	3.4072
C3	1.5324	2.4123		2.3506	1.4984	3.6291	1.2451	2.1867	2.1867	3.4072	2.2668
C4	2.4447	1.4984	2.3506		1.3597	2.4431	3.5381	3.1995	3.1995	1.0847	2.1963
C5	2.4447	2.3506	1.4984	1.3597		3.5381	2.4431	3.1995	3.1995	2.1963	1.0847
O6	2.4875	1.2451	3.6291	2.4431	3.5381		4.8171	2.8636	2.8636	2.7978	4.5551
O7	2.4875	3.6291	1.2451	3.5381	2.4431	4.8171		2.8636	2.8636	4.5551	2.7978
H8	1.0965	2.1867	2.1867	3.1995	3.1995	2.8636	2.8636		1.7646	4.1797	4.1797
H9	1.0965	2.1867	2.1867	3.1995	3.1995	2.8636	2.8636	1.7646		4.1797	4.1797
H10	3.4771	2.2668	3.4072	1.0847	2.1963	2.7978	4.5551	4.1797	4.1797		2.6823
H11	3.4771	3.4072	2.2668	2.1963	1.0847	4.5551	2.7978	4.1797	4.1797	2.6823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.524	C1	C2	O6	126.856
C1	C3	C5	107.524	C1	C3	O7	126.856
C2	C1	C3	103.825	C2	C1	H8	111.486
C2	C1	H9	111.486	C2	C4	C5	110.563
C2	C4	H10	121.871	C3	C1	H8	111.486
C3	C1	H9	111.486	C3	C5	C4	110.563
C3	C5	H11	121.871	C4	C2	O6	125.620
C4	C5	H11	127.566	C5	C3	O7	125.620
C5	C4	H10	127.566	H8	C1	H9	107.150

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)

using model chemistry: B3LYP/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.535
2	C	0.163
3	C	0.163
4	C	-0.240
5	C	-0.240
6	O	-0.203
7	O	-0.203
8	H	0.268
9	H	0.268
10	H	0.279
11	H	0.279

<r²>	193.119
(<r²>)^1/2	13.897

All results from a given calculation for C5H4O2 (4-Cyclopentene-1,3-dione)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)